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ENAMINE-ZINC03290241

 MMsINC code: MMs01352874
Type: Neutral
Formula: C17H18Cl2N2O4S
SMILES:   Clc1cc(C)c(OCCCC(=O)NNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChI:   InChI=1/C17H18Cl2N2O4S/c1-12-11-14(19)6-9-16(12)25-10-2-3-17(22)20-21-26(23,24)15-7-4-13(18)5-8-15/h4-9,11,21H,2-3,10H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=91.2822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.313 g/mol  logS: -5.34745  SlogP: 3.47052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212687  Sterimol/B1: 2.78525  Sterimol/B2: 3.16862  Sterimol/B3: 3.56125
  Sterimol/B4: 7.53713  Sterimol/L: 20.0977 
 
 Surface and Volume Properties
  Accessible surface: 677.442  Positive charged surface: 315.434  Negative charged surface: 362.007  Volume: 351.875
  Hydrophobic surface: 545.983  Hydrophilic surface: 131.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.